MMsINC Database Search


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MMsINC code: MMs00330307

Type: Neutral
Formula: C₂₁H₂₃Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1CCNC(=O)C(C)(C)C)cccc2

InChI:

InChI=1/C21H23Cl2N3O/c1-21(2,3)20(27)24-11-10-19-25-17-6-4-5-7-18(17)26(19)13-14-8-9-15(22)12-16(14)23/h4-9,12H,10-11,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2778 kcal/mol

Physical Properties
Molecular Weight: 404.341 g/mol	logS: -5.58716	SlogP: 5.36257	Reactive groups: 0

Topological Properties
Globularity: 0.0786949	Sterimol/B1: 2.52378	Sterimol/B2: 4.38799	Sterimol/B3: 4.64342
Sterimol/B4: 8.78455	Sterimol/L: 16.1612

Surface and Volume Properties
Accessible surface: 652.441	Positive charged surface: 343.298	Negative charged surface: 309.143	Volume: 378.75
Hydrophobic surface: 537.765	Hydrophilic surface: 114.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.